#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200037
loop_
_publ_author_name
'Camalli, Mercedes'
'Pifferi, Augusto'
'Costi, Roberta'
'Di Santo, Roberto'
'Massa, Silvio'
'Artico, Marino'
_publ_section_title
;
1-{[4-(4-Chlorophenyl)-1H-pyrrol-3-yl](2,4-dichlorophenyl)methyl}-1H-imidazole
(RDS 416)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o96
_journal_page_last               o98
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C20 H14 Cl3 N3'
_chemical_formula_weight         402.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.080(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.8870(10)
_cell_length_b                   18.847(3)
_cell_length_c                   14.947(3)
_cell_measurement_temperature    293
_cell_volume                     1873.2(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.428
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200037
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl(1) .0507(3) .0591(4) .0869(5) .0108(3) .0316(3) .0025(3)
Cl(2) .0931(6) .0647(4) .0482(3) .0124(4) .0117(3) .0095(3)
Cl(3) .1038(7) .0820(6) .0901(6) -.0104(5) .0554(5) .0184(5)
N(1) .0600(10) .0269(7) .0600(10) -.0071(7) .0194(9) -.0038(7)
N(2) .0570(10) .0228(6) .0423(8) .0037(7) .0150(8) .0018(6)
N(3) .102(2) .057(2) .078(2) .024(2) .018(2) .0060(10)
C(1) .0530(10) .0249(7) .0540(10) -.0010(8) .0180(10) -.0010(7)
C(2) .0460(10) .0245(7) .0450(10) .0025(7) .0159(8) .0006(6)
C(3) .0540(10) .0263(8) .0450(10) .0020(8) .0175(9) -.0002(7)
C(4) .065(2) .0293(9) .0560(10) -.0013(9) .0170(10) -.0075(9)
C(5) .0450(10) .0246(7) .0480(10) -.0004(7) .0165(9) -.0008(7)
C(6) .078(2) .0233(8) .068(2) -.0045(9) .0230(10) .0015(9)
C(7) .067(2) .0199(7) .0630(10) .0077(9) .0150(10) .0057(8)
C(8) .0580(10) .0360(10) .0590(10) .0057(9) .0090(10) .0005(9)
C(9) .0390(10) .0235(6) .0450(10) -.0020(7) .0115(8) -.0020(7)
C(10) .0410(10) .0280(8) .0550(10) .0000(7) .0158(9) -.0016(8)
C(11) .0460(10) .0380(10) .0570(10) .0029(9) .0060(10) .0023(9)
C(12) .0640(10) .0336(9) .0440(10) -.0011(9) .0090(10) .0010(8)
C(13) .0510(10) .0430(10) .0490(10) .0021(9) .0170(10) -.0011(9)
C(14) .0420(10) .0390(10) .0480(10) .0020(8) .0125(9) .0015(8)
C(15) .0590(10) .0318(8) .0400(9) .0029(9) .0156(9) -.0005(7)
C(16) .067(2) .0336(9) .0600(10) .0050(10) .0260(10) .0028(9)
C(17) .065(2) .0480(10) .0610(10) .0050(10) .0290(10) .0000(10)
C(18) .071(2) .0500(10) .0480(10) -.0060(10) .0260(10) .0050(10)
C(19) .084(2) .0430(10) .066(2) .0110(10) .0320(10) .0190(10)
C(20) .079(2) .0400(10) .066(2) .0150(10) .0350(10) .0140(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Cl(1) -.15480(10) .41838(4) .59420(10) .0630(2) Uani 1.000
Cl(2) .07700(10) .41048(5) .28003(5) .0699(3) Uani 1.000
Cl(3) -.2278(2) .29860(10) 1.04040(10) .0864(4) Uani 1.000
N(1) .4550(3) .53390(10) .7813(2) .0480(10) Uani 1.000
N(2) .3964(3) .29910(10) .72220(10) .0400(10) Uani 1.000
N(3) .6569(6) .2303(2) .7667(2) .0800(10) Uani 1.000
C(1) .4328(4) .48080(10) .7177(2) .0430(10) Uani 1.000
C(2) .3277(3) .42620(10) .74490(10) .0380(10) Uani 1.000
C(3) .2808(4) .44800(10) .8284(2) .0410(10) Uani 1.000
C(4) .3623(4) .51500(10) .8481(2) .0500(10) Uani 1.000
C(5) .2563(3) .35910(10) .6922(2) .0380(10) Uani 1.000
C(6) .3384(5) .23010(10) .7125(2) .0560(10) Uani 1.000
C(7) .4936(4) .18730(10) .7396(2) .0500(10) Uani 1.000
C(8) .6000(4) .30010(10) .7561(2) .0520(10) Uani 1.000
C(9) .2131(3) .36990(10) .58800(10) .0360(10) Uani 1.000
C(10) .0293(3) .39730(10) .5378(2) .0410(10) Uani 1.000
C(11) -.0156(4) .40910(10) .4434(2) .0480(10) Uani 1.000
C(12) .1322(4) .39380(10) .3984(2) .0480(10) Uani 1.000
C(13) .3164(4) .36650(10) .4440(2) .0470(10) Uani 1.000
C(14) .3547(4) .35430(10) .5390(2) .0430(10) Uani 1.000
C(15) .1556(4) .41070(10) .8796(2) .0430(10) Uani 1.000
C(16) -.0105(4) .44370(10) .8981(2) .0520(10) Uani 1.000
C(17) -.1310(5) .40990(10) .9465(2) .0560(10) Uani 1.000
C(18) -.0833(5) .34130(10) .9776(2) .0540(10) Uani 1.000
C(19) .0747(5) .3059(2) .9579(2) .0620(10) Uani 1.000
C(20) .1953(5) .34040(10) .9093(2) .0590(10) Uani 1.000
H(1) .5250 .5777 .7796 .048 Uiso 1.000
H(2) .4819 .4814 .6632 .043 Uiso 1.000
H(3) .3547 .5436 .9002 .050 Uiso 1.000
H(4) .1324 .3470 .7066 .038 Uiso 1.000
H(5) .2019 .2145 .6889 .056 Uiso 1.000
H(6) .4919 .1364 .7402 .050 Uiso 1.000
H(7) .6855 .3411 .7697 .052 Uiso 1.000
H(8) -.1444 .4272 .4101 .048 Uiso 1.000
H(9) .4160 .3561 .4113 .047 Uiso 1.000
H(10) .4820 .3347 .5717 .043 Uiso 1.000
H(11) -.0426 .4914 .8768 .052 Uiso 1.000
H(12) -.2452 .4337 .9582 .056 Uiso 1.000
H(13) .1022 .2576 .9773 .063 Uiso 1.000
H(14) .3066 .3156 .8962 .059 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(10) . . 1.742(2) no
Cl(2) C(12) . . 1.739(3) no
Cl(3) C(18) . . 1.734(3) no
N(1) C(1) . . 1.360(3) no
N(1) C(4) . . 1.364(3) no
N(1) H(1) . . .960 no
N(2) C(5) . . 1.479(3) no
N(2) C(6) . . 1.357(3) no
N(2) C(8) . . 1.362(4) no
N(3) C(7) . . 1.360(5) no
N(3) C(8) . . 1.370(4) no
C(1) C(2) . . 1.379(3) no
C(1) H(2) . . .960 no
C(2) C(3) . . 1.429(3) no
C(2) C(5) . . 1.503(3) no
C(3) C(4) . . 1.382(3) no
C(3) C(15) . . 1.472(3) no
C(4) H(3) . . .960 no
C(5) C(9) . . 1.522(3) no
C(5) H(4) . . .960 no
C(6) C(7) . . 1.316(4) no
C(6) H(5) . . .960 no
C(7) H(6) . . .960 no
C(8) H(7) . . .960 no
C(9) C(10) . . 1.392(4) no
C(9) C(14) . . 1.395(3) no
C(10) C(11) . . 1.381(4) no
C(11) C(12) . . 1.388(3) no
C(11) H(8) . . .960 no
C(12) C(13) . . 1.375(4) no
C(13) C(14) . . 1.395(4) no
C(13) H(9) . . .960 no
C(14) H(10) . . .960 no
C(15) C(16) . . 1.391(4) no
C(15) C(20) . . 1.402(4) no
C(16) C(17) . . 1.389(4) no
C(16) H(11) . . .960 no
C(17) C(18) . . 1.383(4) no
C(17) H(12) . . .960 no
C(18) C(19) . . 1.373(4) no
C(19) C(20) . . 1.397(4) no
C(19) H(13) . . .960 no
C(20) H(14) . . .960 no